ID: ALA3355898
PubChem CID: 101886904
Max Phase: Preclinical
Molecular Formula: C23H15ClF3N3S2
Molecular Weight: 489.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc(-c2csc(N3N=C(c4ccc(Cl)cc4)CC3c3cccs3)n2)cc1
Standard InChI: InChI=1S/C23H15ClF3N3S2/c24-17-9-5-14(6-10-17)18-12-20(21-2-1-11-31-21)30(29-18)22-28-19(13-32-22)15-3-7-16(8-4-15)23(25,26)27/h1-11,13,20H,12H2
Standard InChI Key: UOTXCQFXGRGQEU-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
14.2798 -14.6955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.2798 -13.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0529 -13.6237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5372 -14.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0529 -14.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3544 -14.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7630 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5801 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9887 -14.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5801 -14.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7630 -14.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8059 -14.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6231 -14.2869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
19.2145 -14.9919 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
19.2145 -13.5778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.6165 -13.3941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8393 -13.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3592 -12.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8393 -12.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6165 -12.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2798 -12.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2798 -11.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0529 -11.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5372 -11.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0529 -12.3514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.5420 -12.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1334 -13.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3162 -13.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9076 -12.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3162 -12.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1334 -12.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0904 -12.9855 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
1 5 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
6 11 2 0
12 13 1 0
12 14 1 0
12 15 1 0
9 12 1 0
4 6 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
16 20 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
21 25 1 0
20 21 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
26 31 2 0
29 32 1 0
18 26 1 0
2 16 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 489.98 | Molecular Weight (Monoisotopic): 489.0348 | AlogP: 7.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.90 | CX LogP: 8.19 | CX LogD: 8.19 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -2.09 |
| 1. Zhao MY, Yin Y, Yu XW, Sangani CB, Wang SF, Lu AM, Yang LF, Lv PC, Jiang MG, Zhu HL.. (2015) Synthesis, biological evaluation and 3D-QSAR study of novel 4,5-dihydro-1H-pyrazole thiazole derivatives as BRAF(V⁶⁰⁰E) inhibitors., 23 (1): [PMID:25496804] [10.1016/j.bmc.2014.11.029] |
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